3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H21ClF3N7O4S — CID 53476423

About 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 53476423) has the molecular formula C23H21ClF3N7O4S and a molecular weight of 583.98 g/mol. Its IUPAC name is 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53476423
• Molecular Formula: C23H21ClF3N7O4S
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.10
• IUPAC Name: 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nn(-c2ccc(Cl)cc2)c(Nc2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20ClN7O2S.C2HF3O2/c1-13-14(2)28-29(17-8-6-15(22)7-9-17)20(13)26-19-10-11-24-21(27-19)25-16-4-3-5-18(12-16)32(23,30)31;3-2(4,5)1(6)7/h3-12H,1-2H3,(H2,23,30,31)(H2,24,25,26,27);(H,6,7)
• InChIKey: VLMIWQQJKKPEBG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 165.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 53476423) is 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccc(Cl)cc2)c(Nc2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)c1C.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is VLMIWQQJKKPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2S.C2HF3O2/c1-13-14(2)28-29(17-8-6-15(22)7-9-17)20(13)26-19-10-11-24-21(27-19)25-16-4-3-5-18(12-16)32(23,30)31;3-2(4,5)1(6)7/h3-12H,1-2H3,(H2,23,30,31)(H2,24,25,26,27);(H,6,7).

What are the key properties of 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid?

3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.98 g/mol, XLogP of 4.70, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(4-chlorophenyl)-4,5-dimethylpyrazol-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53476423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).